Wen-tao Li, Mao-du Chen, Zhi-gang Sun. Quantum Dynamics of Li+HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 415-425. doi: 10.1063/1674-0068/28/cjcp1507151
Citation: Wen-tao Li, Mao-du Chen, Zhi-gang Sun. Quantum Dynamics of Li+HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 415-425. doi: 10.1063/1674-0068/28/cjcp1507151

Quantum Dynamics of Li+HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach

doi: 10.1063/1674-0068/28/cjcp1507151
  • Received Date: 2015-07-14
  • Using the reactant coordinate based time-dependent wave packet method, on the APW potential energy surface, the differential and integral cross sections of the Li+DF/HF(v=0, j=0, 1) reactions were calculated over the collision energy range from the threshold to 0.25 eV. The initial state-specified reaction rate constants of the title reaction were also calculated. The results indicate that, compared with the Li+DF reaction, the product LiF of Li+HF reaction is a little more rotationally excited but essentially similar. The initial rotational excitation from j=0 to 1 has little effect on the Li+DF reaction. However, the rotational excitation of DF does result in a little more rotationally excited product LiF. The different cross section of both reactions is forward biased in the studied collision energy range, especially at relatively high collision energy. The resonances in the Li+HF reaction may be identifiable as the oscillations in the product ro-vibrational state-resolved integral cross sections and backward scattering as a function of collusion energy. For the Li+HF reaction, the rate constant is not sensitive to the temperature and almost has no change in the temperature range considered. For the Li+DF reaction, the rate constant increase by a factor of about 10 in the temperature range of 100?300 K. Brief comparison for the total reaction probabilities and integral cross section of the Li+HF reaction has been carried out between ours and the values reported previously. The agreement is good, and the difference should come from the better convergence of our present calculations.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1561) PDF downloads(1363) Cited by()

Proportional views
Related

Quantum Dynamics of Li+HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach

doi: 10.1063/1674-0068/28/cjcp1507151

Abstract: Using the reactant coordinate based time-dependent wave packet method, on the APW potential energy surface, the differential and integral cross sections of the Li+DF/HF(v=0, j=0, 1) reactions were calculated over the collision energy range from the threshold to 0.25 eV. The initial state-specified reaction rate constants of the title reaction were also calculated. The results indicate that, compared with the Li+DF reaction, the product LiF of Li+HF reaction is a little more rotationally excited but essentially similar. The initial rotational excitation from j=0 to 1 has little effect on the Li+DF reaction. However, the rotational excitation of DF does result in a little more rotationally excited product LiF. The different cross section of both reactions is forward biased in the studied collision energy range, especially at relatively high collision energy. The resonances in the Li+HF reaction may be identifiable as the oscillations in the product ro-vibrational state-resolved integral cross sections and backward scattering as a function of collusion energy. For the Li+HF reaction, the rate constant is not sensitive to the temperature and almost has no change in the temperature range considered. For the Li+DF reaction, the rate constant increase by a factor of about 10 in the temperature range of 100?300 K. Brief comparison for the total reaction probabilities and integral cross section of the Li+HF reaction has been carried out between ours and the values reported previously. The agreement is good, and the difference should come from the better convergence of our present calculations.

Wen-tao Li, Mao-du Chen, Zhi-gang Sun. Quantum Dynamics of Li+HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 415-425. doi: 10.1063/1674-0068/28/cjcp1507151
Citation: Wen-tao Li, Mao-du Chen, Zhi-gang Sun. Quantum Dynamics of Li+HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 415-425. doi: 10.1063/1674-0068/28/cjcp1507151

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return